NP-MRD: Showing NP-Card for methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate (NP0263995)

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Record Information

Version

2.0

Created at

2022-09-08 07:22:31 UTC

Updated at

2022-09-08 07:22:31 UTC

NP-MRD ID

NP0263995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

Description

(2E,5R,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-17-Methoxy-7,13,15-trihydroxy-5-(methoxycarbonylmethyl)-8,12,16,18,22-pentamethyl-11,12-epoxy-23-(2-methyloxazole-4-yl)-2,9,18,20,22-tricosapentaenoic acid 1,15-lactone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (2E,5R,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-17-Methoxy-7,13,15-trihydroxy-5-(methoxycarbonylmethyl)-8,12,16,18,22-pentamethyl-11,12-epoxy-23-(2-methyloxazole-4-yl)-2,9,18,20,22-tricosapentaenoic acid 1,15-lactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209222D          

 46 48  0  0  1  0            999 V2000
    9.0200    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823    2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840    3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    2.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1971    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937   -1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    0.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9873   -0.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1644   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -1.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1708   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -5.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -5.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -4.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    0.9119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7284    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3845    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.7126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5449    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4695    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1153    3.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -7.9817    4.8284    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495    4.3567    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    3.4517   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594    3.1106   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    2.9870   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    1.7701    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2234    1.2768    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    1.9445    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.1821    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.8365    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.7731   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    0.5844   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.6506    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8134   -1.3123    1.0301 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4064   -0.3690    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.8836    0.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9987   -4.0656   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.9031   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.0606   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.8331    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    0.0880   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    0.0418    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    0.9351   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    1.9000   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237    0.8756    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    1.6870    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9630    3.0123    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.2420   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9297    2.1229   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    1.9487   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    1.1516    0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.5258   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -2.5779    0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0793   -3.6512    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -3.1203   -0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6604   -3.1708   -2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -4.1708   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -2.8908   -0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2256   -2.4354   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -1.7745   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8603   -1.3675    0.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8302   -2.4381    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -0.1354    0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0973    0.6980    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756    0.6382   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4618    4.5016   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228    5.9524    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0730   -0.4603    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3674    0.6773    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.3957    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.6812    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5419   -4.4759    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -4.0916   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -4.7043   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7250   -0.3187   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000    0.7994   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6660    1.4275   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7215    2.7675   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 93  1  0
 44 94  1  1
 45 95  1  0
 46 96  1  0
 46 97  1  0
  6 52  1  1
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv1652309082209222D          

 46 48  0  0  1  0            999 V2000
    9.0200    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823    2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840    3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    2.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1971    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937   -1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    0.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9873   -0.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1644   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -1.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1708   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -5.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -5.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -4.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    0.9119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7284    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3845    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.7126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5449    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4695    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1153    3.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(=O)OC)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO9/c1-22(17-28-21-44-26(5)37-28)11-9-12-24(3)35(43-8)25(4)30-20-31(39)36(6)32(46-36)16-15-23(2)29(38)18-27(19-34(41)42-7)13-10-14-33(40)45-30/h9-12,14-17,21,23,25,27,29-32,35,38-39H,13,18-20H2,1-8H3/b11-9+,14-10+,16-15+,22-17+,24-12+/t23-,25+,27-,29-,30+,31+,32-,35+,36-/m1/s1

> <INCHI_KEY>
JYLNHIJYZROVQX-NKNVEYFZSA-N

> <FORMULA>
C36H51NO9

> <MOLECULAR_WEIGHT>
641.802

> <EXACT_MASS>
641.356382226

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.78694698240872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <JCHEM_LOGP>
4.21940592633333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.298585292809168

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824293502517609

> <JCHEM_PKA_STRONGEST_BASIC>
0.5949792720026289

> <JCHEM_POLAR_SURFACE_AREA>
140.85000000000002

> <JCHEM_REFRACTIVITY>
178.67830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      16.837   2.539   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.700   3.815   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.027   5.200   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.890   6.475   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.491   5.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.628   4.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.301   2.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.438   1.373   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.111  -0.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.248  -1.287   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.922  -2.672   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.712  -1.178   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.039   0.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.176  -1.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.640  -0.958   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.849  -2.453   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.385  -2.563   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.059  -3.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.986  -3.729   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.450  -3.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.660  -5.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.797  -6.389   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.260  -6.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.397  -7.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.071  -8.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.861  -7.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.998  -8.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.523 -10.169   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.308 -11.115   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.033 -10.252   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.585 -10.777   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.459  -8.773   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.503   0.317   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.830   1.702   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.693   2.978   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.294   1.812   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.184   0.276   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.758   1.921   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.621   3.197   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.484   4.472   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.020   4.363   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.883   5.638   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.210   7.023   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.419   5.529   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.282   6.804   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.092   4.144   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   27                                                       
CONECT   33   13   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   36   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2E,5R,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-17-Methoxy-7,13,15-trihydroxy-5-(methoxycarbonylmethyl)-8,12,16,18,22-pentamethyl-11,12-epoxy-23-(2-methyloxazole-4-yl)-2,9,18,20,22-tricosapentaenoate 1,15-lactone	Generator

Chemical Formula

C₃₆H₅₁NO₉

Average Mass

641.8020 Da

Monoisotopic Mass

641.35638 Da

IUPAC Name

methyl 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

Traditional Name

methyl [(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H](O)C[C@H](CC(=O)OC)C\C=C\C(=O)O1)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1

InChI Identifier

InChI=1S/C36H51NO9/c1-22(17-28-21-44-26(5)37-28)11-9-12-24(3)35(43-8)25(4)30-20-31(39)36(6)32(46-36)16-15-23(2)29(38)18-27(19-34(41)42-7)13-10-14-33(40)45-30/h9-12,14-17,21,23,25,27,29-32,35,38-39H,13,18-20H2,1-8H3/b11-9+,14-10+,16-15+,22-17+,24-12+/t23-,25+,27-,29-,30+,31+,32-,35+,36-/m1/s1

InChI Key

JYLNHIJYZROVQX-NKNVEYFZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
2,4-disubstituted 1,3-oxazole
Dicarboxylic acid or derivatives
Azole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Azacycle
Oxirane
Ether
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.22	ChemAxon
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.68 m³·mol⁻¹	ChemAxon
Polarizability	70.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101408705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate (NP0263995)

MOL for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

3D MOL for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

3D SDF for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

3D-SDF for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

PDB for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

3D PDB for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

SMILES for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

INCHI for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

Structure for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)

3D Structure for NP0263995 (methyl 2-[(1r,2s,4s,7e,10r,12r,13r,14e,16r)-2,12-dihydroxy-4-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate)